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LiTe2Br

Alexandria ALEX

Alex-ID: agm002849697 · Space group: I-42d (#122)

Basic Information

Formula
LiTe2Br
Alex-ID
agm002849697
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
300.55
ų
Cell a
4.1588
Å
Cell b
4.1588
Å
Cell c
17.6243
Å
α angle
83.22
°
β angle
83.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTe2Br
Te
4.00 · 50.0%
Br
2.00 · 25.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2310
eV/atom
Formation energy
-0.5433
eV/atom
Corrected total energy
-24.0863
eV
Raw total energy
-24.0863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
2.3975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_430_spg122

Decomposition

Te LiBr

Computed at

2015-05-02 05:18:45

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002849697).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002849697
data_agm002849697
_cell_length_a     4.15880
_cell_length_b     4.15880
_cell_length_c     17.62432
_cell_angle_alpha  83.22419
_cell_angle_beta   83.22419
_cell_angle_gamma  90.00000
_cell_volume       300.55009
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Te1 Te 0.62500 0.12500 0.25000 1.00000
  Te2 Te 0.12500 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.37500 0.75000 1.00000
  Te4 Te 0.87500 0.87500 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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